2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile

C19H18FNO3S — CID 102570415

IUPAC2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
SMILESCCOCC1(C#N)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18FNO3S/c1-2-24-13-19(12-21)17(14-7-6-8-15(20)11-14)18(19)25(22,23)16-9-4-3-5-10-16/h3-11,17-18H,2,13H2,1H3
InChIKeyHITWJLUVHAKRPZ-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.31
Rot. Bonds6

About 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile

2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile (PubChem CID 102570415) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
PubChem CID102570415
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
SMILESCCOCC1(C#N)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18FNO3S/c1-2-24-13-19(12-21)17(14-7-6-8-15(20)11-14)18(19)25(22,23)16-9-4-3-5-10-16/h3-11,17-18H,2,13H2,1H3
InChIKeyHITWJLUVHAKRPZ-UHFFFAOYSA-N
XLogP3.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124858850
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675684
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124858641
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile (CID 102570415) is 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile is CCOCC1(C#N)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
The InChIKey is HITWJLUVHAKRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-2-24-13-19(12-21)17(14-7-6-8-15(20)11-14)18(19)25(22,23)16-9-4-3-5-10-16/h3-11,17-18H,2,13H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile has a molecular weight of 359.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 102570415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).